CID 3000253

3'-deoxy-4-thiothymidine

Structural Information

Molecular Formula
C10H14N2O3S
SMILES
CC1=CN(C(=O)NC1=S)[C@H]2CC[C@H](O2)CO
InChI
InChI=1S/C10H14N2O3S/c1-6-4-12(10(14)11-9(6)16)8-3-2-7(5-13)15-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,16)/t7-,8+/m0/s1
InChIKey
FLRWGUIHNUCNJN-JGVFFNPUSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

42
Patents

242.07251 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07979 151.5
[M+Na]+ 265.06173 161.5
[M-H]- 241.06523 154.6
[M+NH4]+ 260.10633 166.7
[M+K]+ 281.03567 157.5
[M+H-H2O]+ 225.06977 145.4
[M+HCOO]- 287.07071 164.7
[M+CH3COO]- 301.08636 184.2
[M+Na-2H]- 263.04718 151.0
[M]+ 242.07196 151.9
[M]- 242.07306 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe